N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase ID: 561344
• Molecular Formular: C18H19N5OS2
• Molecular Mass: 385.50636
• Monoisotopic Mass: 385.10310225
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)CSc2ncccn2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)CSc1ncccn1
• InChI: InChI=1S/C18H19N5OS2/c24-16(12-25-17-19-8-4-9-20-17)21-13-5-3-10-23(11-13)18-22-14-6-1-2-7-15(14)26-18/h1-2,4,6-9,13H,3,5,10-12H2,(H,21,24)
• InChIKey: CLMPOQIBUUWRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-2-(2-pyrimidinylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.769073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1394038
• LogD (pH = 7.4): 3.13992
• Log P: 3.1399267
• Molar Refractivity: 104.6511 cm^3
• Polarizability: 41.00507 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -5.27
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5